ChemSpider 2D Image | Ethyl (3Z)-3-({[(1-bromo-2-naphthyl)oxy]acetyl}hydrazono)-2-ethylbutanoate | C20H23BrN2O4

Ethyl (3Z)-3-({[(1-bromo-2-naphthyl)oxy]acetyl}hydrazono)-2-ethylbutanoate

  • Molecular FormulaC20H23BrN2O4
  • Average mass435.312 Da
  • Monoisotopic mass434.084106 Da
  • ChemSpider ID12555922
  • Double-bond stereo - Double-bond stereo


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(3Z)-3-({2-[(1-Bromo-2-naphtyl)oxy]acétyl}hydrazono)-2-éthylbutanoate d'éthyle [French] [ACD/IUPAC Name]
Butanoic acid, 3-[2-[2-[(1-bromo-2-naphthalenyl)oxy]acetyl]hydrazinylidene]-2-ethyl-, ethyl ester, (3Z)- [ACD/Index Name]
Ethyl (3Z)-3-({[(1-bromo-2-naphthyl)oxy]acetyl}hydrazono)-2-ethylbutanoate [ACD/IUPAC Name]
Ethyl-(3Z)-3-({[(1-brom-2-naphthyl)oxy]acetyl}hydrazono)-2-ethylbutanoat [German] [ACD/IUPAC Name]
(Z)-ethyl 3-(2-(2-((1-bromonaphthalen-2-yl)oxy)acetyl)hydrazono)-2-ethylbutanoate
3-{[2-(1-Bromo-naphthalen-2-yloxy)-acetyl]-hydrazono}-2-ethyl-butyric acid ethyl ester
349468-20-8 [RN]
butanoic acid, 3-[[[(1-bromo-2-naphthalenyl)oxy]acetyl]hydrazono]-2-ethyl-, ethyl ester
ETHYL (3Z)-3-({2-[(1-BROMONAPHTHALEN-2-YL)OXY]ACETAMIDO}IMINO)-2-ETHYLBUTANOATE
ethyl (3Z)-3-(2-{[(1-bromonaphthalen-2-yl)oxy]acetyl}hydrazinylidene)-2-ethylbutanoate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.575
    Molar Refractivity: 107.2±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.41
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 884.88
    ACD/KOC (pH 5.5): 4476.92
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 884.73
    ACD/KOC (pH 7.4): 4476.19
    Polar Surface Area: 77 Å2
    Polarizability: 42.5±0.5 10-24cm3
    Surface Tension: 42.3±7.0 dyne/cm
    Molar Volume: 324.3±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  5.56
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  545.23  (Adapted Stein & Brown method)
        Melting Pt (deg C):  233.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.09E-011  (Modified Grain method)
        Subcooled liquid VP: 1.93E-009 mm Hg (25 deg C, Mod-Grain method)
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  0.03307
           log Kow used: 5.56 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.45568 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
           Hydrazines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.50E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.888E-010 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.56  (KowWin est)
      Log Kaw used:  -10.844  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.404
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7361
       Biowin2 (Non-Linear Model)     :   0.8141
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1833  (months      )
       Biowin4 (Primary Survey Model) :   3.3722  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2709
       Biowin6 (MITI Non-Linear Model):   0.0572
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2868
     Ready Biodegradability Prediction:   NO
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  2.57E-007 Pa (1.93E-009 mm Hg)
      Log Koa (Koawin est  ): 16.404
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  11.7 
           Octanol/air (Koa) model:  6.22E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.998 
           Mackay model           :  0.999 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  42.1663 E-12 cm3/molecule-sec
          Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.044 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  5.728E+004
          Log Koc:  4.758 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
      Kb Half-Life at pH 8:     675.915  years  
      Kb Half-Life at pH 7:    6759.149  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.579 (BCF = 3797)
           log Kow used: 5.56 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.5E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  3.49E+009  hours   (1.454E+008 days)
        Half-Life from Model Lake : 3.807E+010  hours   (1.586E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:              88.99  percent
        Total biodegradation:        0.75  percent
        Total sludge adsorption:    88.24  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.000763        6.09         1000       
       Water     3.82            1.44e+003    1000       
       Soil      59.5            2.88e+003    1000       
       Sediment  36.6            1.3e+004     0          
         Persistence Time: 4.39e+003 hr
    
    
    
    
                        

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